N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide

C22H23N3O3S2 — CID 162664339

IUPACN-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12
InChIInChI=1S/C22H23N3O3S2/c26-30(27,22-15-29-21-10-4-2-7-18(21)22)24-16-11-13-25(14-16)12-5-8-19-17-6-1-3-9-20(17)28-23-19/h1-4,6-7,9-10,15-16,24H,5,8,11-14H2/t16-/m0/s1
InChIKeyVJVSHSVLEVBQER-INIZCTEOSA-N
MW441.58 g/mol
LogP4.03
Rot. Bonds7

About N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide (PubChem CID 162664339) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide
PubChem CID162664339
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12
InChIInChI=1S/C22H23N3O3S2/c26-30(27,22-15-29-21-10-4-2-7-18(21)22)24-16-11-13-25(14-16)12-5-8-19-17-6-1-3-9-20(17)28-23-19/h1-4,6-7,9-10,15-16,24H,5,8,11-14H2/t16-/m0/s1
InChIKeyVJVSHSVLEVBQER-INIZCTEOSA-N
XLogP4.03
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-methylindole-5-sulfonamide
CID 162665588
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
6-chloro-N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 71151865
N-(1-pyridin-4-ylpiperidin-4-yl)-1-benzothiophene-3-sulfonamide
CID 166282079
5-chloro-N-[(3S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 71151824
3-[2-(4-methoxypiperidin-1-yl)ethyl]-1,2-benzoxazole
CID 22989642
3-[3-[4-(1,2-benzothiazol-3-yl)piperidin-1-yl]propyl]-6-methoxy-1,2-benzoxazole
CID 118451745
N-[[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71151725
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
3-[3-[3-[(3,4-difluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 166632479
3-[2-(4-benzylpiperazin-1-yl)ethyl]-1,2-benzoxazole
CID 18377472
N-(1-benzylpyrrolidin-3-yl)naphthalene-1-sulfonamide
CID 3791981

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide (CID 162664339) is N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide is O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1csc2ccccc12.
What is the InChIKey of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide?
The InChIKey is VJVSHSVLEVBQER-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-30(27,22-15-29-21-10-4-2-7-18(21)22)24-16-11-13-25(14-16)12-5-8-19-17-6-1-3-9-20(17)28-23-19/h1-4,6-7,9-10,15-16,24H,5,8,11-14H2/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide?
N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide has a molecular weight of 441.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[3-(1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 162664339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).