N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

C20H21ClN4O3S — CID 166007437

IUPACN-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)N[C@@H]2Cc3ccc(Cl)cc3C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C20H21ClN4O3S/c1-12-17(19(26)25-10-20(2,9-22)11-25)8-18(23-12)29(27,28)24-16-6-13-3-4-15(21)5-14(13)7-16/h3-5,8,16,23-24H,6-7,10-11H2,1-2H3/t16-/m1/s1
InChIKeyRMESNJZEXVBDLJ-MRXNPFEDSA-N
MW432.93 g/mol
LogP2.41
Rot. Bonds4

About N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide

N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (PubChem CID 166007437) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
PubChem CID166007437
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide
SMILESCc1[nH]c(S(=O)(=O)N[C@@H]2Cc3ccc(Cl)cc3C2)cc1C(=O)N1CC(C)(C#N)C1
InChIInChI=1S/C20H21ClN4O3S/c1-12-17(19(26)25-10-20(2,9-22)11-25)8-18(23-12)29(27,28)24-16-6-13-3-4-15(21)5-14(13)7-16/h3-5,8,16,23-24H,6-7,10-11H2,1-2H3/t16-/m1/s1
InChIKeyRMESNJZEXVBDLJ-MRXNPFEDSA-N
XLogP2.41
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide (CID 166007437) is N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)N[C@@H]2Cc3ccc(Cl)cc3C2)cc1C(=O)N1CC(C)(C#N)C1.
What is the InChIKey of N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
The InChIKey is RMESNJZEXVBDLJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12-17(19(26)25-10-20(2,9-22)11-25)8-18(23-12)29(27,28)24-16-6-13-3-4-15(21)5-14(13)7-16/h3-5,8,16,23-24H,6-7,10-11H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide?
N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide has a molecular weight of 432.93 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-chloro-2,3-dihydro-1H-inden-2-yl]-4-(3-cyano-3-methylazetidine-1-carbonyl)-5-methyl-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).