N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H21ClN2O3S2 — CID 26002414

IUPACN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21ClN2O3S2/c21-15-6-7-19-17(13-15)18(8-11-27-19)22-20(24)14-4-3-5-16(12-14)28(25,26)23-9-1-2-10-23/h3-7,12-13,18H,1-2,8-11H2,(H,22,24)/t18-/m0/s1
InChIKeyKFEBJQVCRVZSQB-SFHVURJKSA-N
MW436.99 g/mol
LogP4.09
Rot. Bonds4

About N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 26002414) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID26002414
Molecular FormulaC20H21ClN2O3S2
Molecular Weight436.99 g/mol
Exact Mass436.07
IUPAC NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21ClN2O3S2/c21-15-6-7-19-17(13-15)18(8-11-27-19)22-20(24)14-4-3-5-16(12-14)28(25,26)23-9-1-2-10-23/h3-7,12-13,18H,1-2,8-11H2,(H,22,24)/t18-/m0/s1
InChIKeyKFEBJQVCRVZSQB-SFHVURJKSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
2,3-dichloro-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 46656545
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007670
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 26007669
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 46649804
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 26002414) is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is KFEBJQVCRVZSQB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c21-15-6-7-19-17(13-15)18(8-11-27-19)22-20(24)14-4-3-5-16(12-14)28(25,26)23-9-1-2-10-23/h3-7,12-13,18H,1-2,8-11H2,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 436.99 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 26002414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).