N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide

C30H37N3O4S — CID 121373726

IUPACN-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1ccc(CN(CCNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)C(C)(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-22-6-14-28(15-7-22)38(35,36)33-20-25-11-10-24(18-26(25)21-33)29(34)31-16-17-32(30(2,3)4)19-23-8-12-27(37-5)13-9-23/h6-15,18H,16-17,19-21H2,1-5H3,(H,31,34)
InChIKeyHXBGPDUYLODTCW-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.74
Rot. Bonds9

About N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide

N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121373726) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
PubChem CID121373726
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC NameN-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1ccc(CN(CCNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)C(C)(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-22-6-14-28(15-7-22)38(35,36)33-20-25-11-10-24(18-26(25)21-33)29(34)31-16-17-32(30(2,3)4)19-23-8-12-27(37-5)13-9-23/h6-15,18H,16-17,19-21H2,1-5H3,(H,31,34)
InChIKeyHXBGPDUYLODTCW-UHFFFAOYSA-N
XLogP4.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[tert-butyl-[(3-methoxyphenyl)methyl]amino]ethyl]-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 121373729
N-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]-3-[[(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 44968275
3,5-dimethoxy-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125401
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
3-methoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602541
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
N-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843118
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122438127
3,4-dimethoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602545
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
N-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 34684171
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968958

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide (CID 121373726) is N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide is COc1ccc(CN(CCNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)C(C)(C)C)cc1.
What is the InChIKey of N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is HXBGPDUYLODTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-22-6-14-28(15-7-22)38(35,36)33-20-25-11-10-24(18-26(25)21-33)29(34)31-16-17-32(30(2,3)4)19-23-8-12-27(37-5)13-9-23/h6-15,18H,16-17,19-21H2,1-5H3,(H,31,34).
What are the key properties of N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 535.71 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl-[(4-methoxyphenyl)methyl]amino]ethyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121373726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).