N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C28H35N5O3S — CID 68951678

IUPACN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN(C(=O)n1ccnc1)C2
InChIInChI=1S/C28H35N5O3S/c1-21(16-22-6-2-3-7-22)30-18-24-8-4-5-9-27(24)31-37(35,36)26-11-10-25-19-32(14-12-23(25)17-26)28(34)33-15-13-29-20-33/h4-5,8-11,13,15,17,20-22,30-31H,2-3,6-7,12,14,16,18-19H2,1H3/t21-/m0/s1
InChIKeySPGZWLYKQFXHDK-NRFANRHFSA-N
MW521.69 g/mol
LogP4.77
Rot. Bonds8

About N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 68951678) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID68951678
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC NameN-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESC[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN(C(=O)n1ccnc1)C2
InChIInChI=1S/C28H35N5O3S/c1-21(16-22-6-2-3-7-22)30-18-24-8-4-5-9-27(24)31-37(35,36)26-11-10-25-19-32(14-12-23(25)17-26)28(34)33-15-13-29-20-33/h4-5,8-11,13,15,17,20-22,30-31H,2-3,6-7,12,14,16,18-19H2,1H3/t21-/m0/s1
InChIKeySPGZWLYKQFXHDK-NRFANRHFSA-N
XLogP4.77
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 68950844
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
4-amino-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]benzenesulfonamide
CID 68952611
5-chloro-N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 68948851
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1,3-benzothiazole-6-sulfonamide
CID 68950626
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-sulfonamide
CID 68951712
N-[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]nonanamide
CID 68951708
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-6-methoxypyridine-3-sulfonamide
CID 68951837
N-[3-[[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]sulfamoyl]phenyl]thiophene-3-sulfonamide
CID 68950762
5-(benzenesulfonyl)-N-[2-[[[(2S)-1-cycloheptylpropan-2-yl]amino]methyl]phenyl]thiophene-2-sulfonamide
CID 68947386
N-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 68951530
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 68951678) is N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is C[C@@H](CC1CCCC1)NCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN(C(=O)n1ccnc1)C2.
What is the InChIKey of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is SPGZWLYKQFXHDK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-21(16-22-6-2-3-7-22)30-18-24-8-4-5-9-27(24)31-37(35,36)26-11-10-25-19-32(14-12-23(25)17-26)28(34)33-15-13-29-20-33/h4-5,8-11,13,15,17,20-22,30-31H,2-3,6-7,12,14,16,18-19H2,1H3/t21-/m0/s1.
What are the key properties of N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 521.69 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-2-(imidazole-1-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 68951678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).