(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H25N3O7S2 — CID 30380088

IUPAC(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H25N3O7S2/c1-30-18-10-9-15(33(28,29)23-11-5-6-12-23)13-16(18)22-21(25)20-14-24(32(2,26)27)17-7-3-4-8-19(17)31-20/h3-4,7-10,13,20H,5-6,11-12,14H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyBFSVLBWMTVAVMC-FQEVSTJZSA-N
MW495.58 g/mol
LogP1.65
Rot. Bonds6

About (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 30380088) has the molecular formula C21H25N3O7S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID30380088
Molecular FormulaC21H25N3O7S2
Molecular Weight495.58 g/mol
Exact Mass495.11
IUPAC Name(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C21H25N3O7S2/c1-30-18-10-9-15(33(28,29)23-11-5-6-12-23)13-16(18)22-21(25)20-14-24(32(2,26)27)17-7-3-4-8-19(17)31-20/h3-4,7-10,13,20H,5-6,11-12,14H2,1-2H3,(H,22,25)/t20-/m0/s1
InChIKeyBFSVLBWMTVAVMC-FQEVSTJZSA-N
XLogP1.65
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94015918
6-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43905465
(2S)-4-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92681491
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
(2S)-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 38104767
(2R)-N-(3-chloro-2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28576822
5-methylsulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43922128
4-acetyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029791
N-(5-chloro-2-phenoxyphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924942
(2S)-N-(2-methylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490307
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46772784
(2R)-4-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 30380088) is (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BFSVLBWMTVAVMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O7S2/c1-30-18-10-9-15(33(28,29)23-11-5-6-12-23)13-16(18)22-21(25)20-14-24(32(2,26)27)17-7-3-4-8-19(17)31-20/h3-4,7-10,13,20H,5-6,11-12,14H2,1-2H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 30380088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).