N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C15H16IN3O3S2 — CID 60591022

IUPACN-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C15H16IN3O3S2/c16-11-2-1-3-12(8-11)18-15(20)14-9-13(10-17-14)24(21,22)19-4-6-23-7-5-19/h1-3,8-10,17H,4-7H2,(H,18,20)
InChIKeyKNJBSASVWDEAAU-UHFFFAOYSA-N
MW477.35 g/mol
LogP2.61
Rot. Bonds4

About N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 60591022) has the molecular formula C15H16IN3O3S2 and a molecular weight of 477.35 g/mol. Its IUPAC name is N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID60591022
Molecular FormulaC15H16IN3O3S2
Molecular Weight477.35 g/mol
Exact Mass476.97
IUPAC NameN-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(I)c1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C15H16IN3O3S2/c16-11-2-1-3-12(8-11)18-15(20)14-9-13(10-17-14)24(21,22)19-4-6-23-7-5-19/h1-3,8-10,17H,4-7H2,(H,18,20)
InChIKeyKNJBSASVWDEAAU-UHFFFAOYSA-N
XLogP2.61
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591173
N-(3,4-dimethylphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591125
N-naphthalen-1-yl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591178
N-benzhydryl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 60591230
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126322
N-(2-amino-5-methoxyphenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 119421630
N-(pyridin-4-ylmethyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 51126293
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-[(4-hydroxypyrrolidin-3-yl)methyl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120945062
N-[(2S)-1-aminopropan-2-yl]-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 120508302
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 60591022) is N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is O=C(Nc1cccc(I)c1)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is KNJBSASVWDEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O3S2/c16-11-2-1-3-12(8-11)18-15(20)14-9-13(10-17-14)24(21,22)19-4-6-23-7-5-19/h1-3,8-10,17H,4-7H2,(H,18,20).
What are the key properties of N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 477.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60591022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).