N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C30H37ClN4O5S2 — CID 10304749

IUPACN-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)C1
InChIInChI=1S/C30H37ClN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1
InChIKeyDPXJZWOMWXGIQC-OFVILXPXSA-N
MW633.24 g/mol
LogP4.41
Rot. Bonds10

About N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10304749) has the molecular formula C30H37ClN4O5S2 and a molecular weight of 633.24 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10304749
Molecular FormulaC30H37ClN4O5S2
Molecular Weight633.24 g/mol
Exact Mass632.19
IUPAC NameN-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)C1
InChIInChI=1S/C30H37ClN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1
InChIKeyDPXJZWOMWXGIQC-OFVILXPXSA-N
XLogP4.41
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.24
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-((S)-1-((S)-1-(3-bromo-4-(piperidin-4-yloxy)phenylsulfonyl)pyrrolidin-3-ylamino)-4-methyl-1-oxopentan-2-yl)benzo[b]thiophene-2-carboxamide
CID 10190075
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44534519
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10144959
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44534520
N-[(2S)-1-[[(3S)-1-[[3-chloro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44534522
N-[(2S)-4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 9917438
N-[(2S)-4-methyl-1-oxo-1-[[(3R)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10145363
N-[(2S)-1-[[(3S)-1-(3,5-dichloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10211851
N-[(2S)-4-methyl-1-oxo-1-[[(3S)-1-(4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10232369
N-[(2S)-1-[[(3S)-1-[[4-(1-benzylpiperidin-4-yl)oxy-3-chlorophenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10233523
N-[(2S)-1-[[(3R)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10233561
N-[1-[(1S,4S)-5-[2-[(2-chloro-4-methoxyphenyl)sulfonylamino]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44224641

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10304749) is N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(OC3CCNCC3)c(Cl)c2)C1.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DPXJZWOMWXGIQC-OFVILXPXSA-N. The full InChI is InChI=1S/C30H37ClN4O5S2/c1-19(2)15-25(34-30(37)28-16-20-5-3-4-6-27(20)41-28)29(36)33-21-11-14-35(18-21)42(38,39)23-7-8-26(24(31)17-23)40-22-9-12-32-13-10-22/h3-8,16-17,19,21-22,25,32H,9-15,18H2,1-2H3,(H,33,36)(H,34,37)/t21-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 633.24 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10304749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).