N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C31H40ClN5O5S2 — CID 10305133

IUPACN-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNC3)c(Cl)c2)CC1
InChIInChI=1S/C31H40ClN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyCDVSXTJXFMBMGO-UHFFFAOYSA-N
MW662.28 g/mol
LogP3.56
Rot. Bonds12

About N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10305133) has the molecular formula C31H40ClN5O5S2 and a molecular weight of 662.28 g/mol. Its IUPAC name is N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID10305133
Molecular FormulaC31H40ClN5O5S2
Molecular Weight662.28 g/mol
Exact Mass661.22
IUPAC NameN-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNC3)c(Cl)c2)CC1
InChIInChI=1S/C31H40ClN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyCDVSXTJXFMBMGO-UHFFFAOYSA-N
XLogP3.56
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.28
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-methyl-1-oxo-1-[2-[4-(4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]pentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10282951
N-[(2S)-1-[[(3S)-1-(3-bromo-4-piperidin-4-yloxyphenyl)sulfonylpyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 10190075
(2S)-N'-[2-[4-(3-chloro-4-piperidin-4-yloxyphenyl)sulfonylpiperazin-1-yl]ethyl]-2-methylpentanediamide
CID 21019735
N-[1-[[(4S)-1-(4-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 54448368
N-[(2S)-1-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69048404
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
N-[1-[[(4R)-1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 143199359
N-[(2S)-4-methyl-1-[(1-methylsulfonyl-3-oxoazepan-4-yl)amino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 69180107
N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 11548931
tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
CID 59477185
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 10305133) is N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)NCCN1CCN(S(=O)(=O)c2ccc(OC3CCNC3)c(Cl)c2)CC1.
What is the InChIKey of N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CDVSXTJXFMBMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN5O5S2/c1-21(2)17-26(35-31(39)29-18-22-5-3-4-6-28(22)43-29)30(38)34-11-12-36-13-15-37(16-14-36)44(40,41)24-7-8-27(25(32)19-24)42-23-9-10-33-20-23/h3-8,18-19,21,23,26,33H,9-17,20H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 662.28 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(3-chloro-4-pyrrolidin-3-yloxyphenyl)sulfonylpiperazin-1-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10305133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).