N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C22H23N3O3S2 — CID 60591230

IUPACN-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C22H23N3O3S2/c26-22(20-15-19(16-23-20)30(27,28)25-11-13-29-14-12-25)24-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23H,11-14H2,(H,24,26)
InChIKeyRXURZELYJNXSSJ-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.27
Rot. Bonds6

About N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 60591230) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID60591230
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC NameN-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C22H23N3O3S2/c26-22(20-15-19(16-23-20)30(27,28)25-11-13-29-14-12-25)24-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23H,11-14H2,(H,24,26)
InChIKeyRXURZELYJNXSSJ-UHFFFAOYSA-N
XLogP3.27
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591022
N-(3-chlorophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591173
N-(1-amino-4-methylpentan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119588288
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47080839
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 60591230) is N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is RXURZELYJNXSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-22(20-15-19(16-23-20)30(27,28)25-11-13-29-14-12-25)24-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,21,23H,11-14H2,(H,24,26).
What are the key properties of N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60591230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).