[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid

C33H31ClN6O5S — CID 122514636

IUPAC[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(NC(=O)O)cc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H31ClN6O5S/c1-20-29(26-12-5-6-13-28(26)40(20)46(44,45)25-10-3-2-4-11-25)30-27(34)19-35-32(39-30)37-24-9-7-8-23(18-24)36-31(41)21-14-16-22(17-15-21)38-33(42)43/h2-6,10-17,19,23-24,38H,7-9,18H2,1H3,(H,36,41)(H,42,43)(H,35,37,39)/t23-,24+/m0/s1
InChIKeyVNQHSZOPZHLGCD-BJKOFHAPSA-N
MW659.17 g/mol
LogP6.54
Rot. Bonds8

About [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid

[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid (PubChem CID 122514636) has the molecular formula C33H31ClN6O5S and a molecular weight of 659.17 g/mol. Its IUPAC name is [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid
PubChem CID122514636
Molecular FormulaC33H31ClN6O5S
Molecular Weight659.17 g/mol
Exact Mass658.18
IUPAC Name[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid
SMILESCc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(NC(=O)O)cc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H31ClN6O5S/c1-20-29(26-12-5-6-13-28(26)40(20)46(44,45)25-10-3-2-4-11-25)30-27(34)19-35-32(39-30)37-24-9-7-8-23(18-24)36-31(41)21-14-16-22(17-15-21)38-33(42)43/h2-6,10-17,19,23-24,38H,7-9,18H2,1H3,(H,36,41)(H,42,43)(H,35,37,39)/t23-,24+/m0/s1
InChIKeyVNQHSZOPZHLGCD-BJKOFHAPSA-N
XLogP6.54
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.17
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid (CID 122514636) is [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid is Cc1c(-c2nc(N[C@@H]3CCC[C@H](NC(=O)c4ccc(NC(=O)O)cc4)C3)ncc2Cl)c2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid?
The InChIKey is VNQHSZOPZHLGCD-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H31ClN6O5S/c1-20-29(26-12-5-6-13-28(26)40(20)46(44,45)25-10-3-2-4-11-25)30-27(34)19-35-32(39-30)37-24-9-7-8-23(18-24)36-31(41)21-14-16-22(17-15-21)38-33(42)43/h2-6,10-17,19,23-24,38H,7-9,18H2,1H3,(H,36,41)(H,42,43)(H,35,37,39)/t23-,24+/m0/s1.
What are the key properties of [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid?
[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 659.17 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 122514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).