N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide

C33H41N5O4S — CID 42622918

IUPACN-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(C(=O)N3CCC(CO)CC3)cc2)c(C)c1
InChIInChI=1S/C33H41N5O4S/c1-21-14-23(3)32(24(4)15-21)43(41,42)35-18-25(5)36-30-16-22(2)17-31-29(30)19-34-38(31)28-8-6-27(7-9-28)33(40)37-12-10-26(20-39)11-13-37/h6-9,14-17,19,25-26,35-36,39H,10-13,18,20H2,1-5H3/t25-/m1/s1
InChIKeyHASVFRLQBMFIDN-RUZDIDTESA-N
MW603.79 g/mol
LogP4.88
Rot. Bonds9

About N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide

N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 42622918) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID42622918
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC NameN-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(C(=O)N3CCC(CO)CC3)cc2)c(C)c1
InChIInChI=1S/C33H41N5O4S/c1-21-14-23(3)32(24(4)15-21)43(41,42)35-18-25(5)36-30-16-22(2)17-31-29(30)19-34-38(31)28-8-6-27(7-9-28)33(40)37-12-10-26(20-39)11-13-37/h6-9,14-17,19,25-26,35-36,39H,10-13,18,20H2,1-5H3/t25-/m1/s1
InChIKeyHASVFRLQBMFIDN-RUZDIDTESA-N
XLogP4.88
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide (CID 42622918) is N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@@H](C)Nc2cc(C)cc3c2cnn3-c2ccc(C(=O)N3CCC(CO)CC3)cc2)c(C)c1.
What is the InChIKey of N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is HASVFRLQBMFIDN-RUZDIDTESA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-21-14-23(3)32(24(4)15-21)43(41,42)35-18-25(5)36-30-16-22(2)17-31-29(30)19-34-38(31)28-8-6-27(7-9-28)33(40)37-12-10-26(20-39)11-13-37/h6-9,14-17,19,25-26,35-36,39H,10-13,18,20H2,1-5H3/t25-/m1/s1.
What are the key properties of N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 603.79 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[1-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-6-methylindazol-4-yl]amino]propyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 42622918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).