N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C16H20N4O4S2 — CID 119421630

IUPACN-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(N)c(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)c1
InChIInChI=1S/C16H20N4O4S2/c1-24-11-2-3-13(17)14(8-11)19-16(21)15-9-12(10-18-15)26(22,23)20-4-6-25-7-5-20/h2-3,8-10,18H,4-7,17H2,1H3,(H,19,21)
InChIKeySYIJUCPYZWAUCX-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.60
Rot. Bonds5

About N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 119421630) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID119421630
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(N)c(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)c1
InChIInChI=1S/C16H20N4O4S2/c1-24-11-2-3-13(17)14(8-11)19-16(21)15-9-12(10-18-15)26(22,23)20-4-6-25-7-5-20/h2-3,8-10,18H,4-7,17H2,1H3,(H,19,21)
InChIKeySYIJUCPYZWAUCX-UHFFFAOYSA-N
XLogP1.60
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-(4-methoxyphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 22551854
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591022
N-[2-(methylamino)ethyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119503707
N-[3-(aminomethyl)pentan-3-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119571549
N-(2-amino-2-methylpropyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119629959
N-(3,5-dimethoxyphenyl)-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106093
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591230
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119575430
N-(1-amino-2-cyclopropylpropan-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119575429

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 119421630) is N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is COc1ccc(N)c(NC(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)c1.
What is the InChIKey of N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is SYIJUCPYZWAUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-24-11-2-3-13(17)14(8-11)19-16(21)15-9-12(10-18-15)26(22,23)20-4-6-25-7-5-20/h2-3,8-10,18H,4-7,17H2,1H3,(H,19,21).
What are the key properties of N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 119421630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).